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Atomic-level simulation of epitaxial recrystallization and phase transformation in SiC

Published online by Cambridge University Press:  01 June 2006

F. Gao ,
R. Devanathan ,
Y. Zhang ,
M. Posselt  and
W.J. Weber
F. Gao*
Affiliation:
Pacific Northwest National Laboratory, Richland, Washington 99352
R. Devanathan
Affiliation:
Pacific Northwest National Laboratory, Richland, Washington 99352
Y. Zhang
Affiliation:
Pacific Northwest National Laboratory, Richland, Washington 99352
M. Posselt
Affiliation:
Forschungszentrum Rossendorf, Institute of Ion Beam Physics and Materials Research, D-01314 Dresden, Germany
W.J. Weber
Affiliation:
Pacific Northwest National Laboratory, Richland, Washington 99352
*
a) Address all correspondence to this author. e-mail: fei.gao@pnl.gov
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Abstract

A nano-sized amorphous layer embedded in an atomic simulation cell was used to study the amorphous-to-crystalline (a-c) transition and subsequent phase transformation by molecular-dynamics computer simulations in 3C–SiC. The recovery of bond defects at the interfaces is an important process driving the initial epitaxial recrystallization of the amorphous layer, which is hindered by the nucleation of a polycrystalline 2H–SiC phase. The kink sites and triple junctions formed at the interfaces between 2H– and 3C–SiC provide low-energy paths for 2H–SiC atoms to transform to 3C–SiC atoms. The spectrum of activation energies associated with these processes ranges from below 0.8 eV to about 1.9 eV.

Keywords

AmorphousAnnealingPhase transformation

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Type
Articles
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Journal of Materials Research , Volume 21 , Issue 6 , June 2006 , pp. 1420 - 1426
Copyright
Copyright © Materials Research Society 2006

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